1-[(S)-[(S)-chloro(dimethoxyphosphoryl)methyl]sulfinyl]-4-methylbenzene

C10H14ClO4PS — CID 10968485

IUPAC1-[(S)-[(S)-chloro(dimethoxyphosphoryl)methyl]sulfinyl]-4-methylbenzene
SMILESCOP(=O)(OC)[C@H](Cl)[S@@](=O)c1ccc(C)cc1
InChIInChI=1S/C10H14ClO4PS/c1-8-4-6-9(7-5-8)17(13)10(11)16(12,14-2)15-3/h4-7,10H,1-3H3/t10-,17-/m0/s1
InChIKeyKELMKOQUEGJFPN-BTDLBPIBSA-N
MW296.71 g/mol
LogP3.11
Rot. Bonds5

About 1-[(S)-[(S)-chloro(dimethoxyphosphoryl)methyl]sulfinyl]-4-methylbenzene

1-[(S)-[(S)-chloro(dimethoxyphosphoryl)methyl]sulfinyl]-4-methylbenzene (PubChem CID 10968485) has the molecular formula C10H14ClO4PS and a molecular weight of 296.71 g/mol. Its IUPAC name is 1-[(S)-[(S)-chloro(dimethoxyphosphoryl)methyl]sulfinyl]-4-methylbenzene.

Molecular Properties

Compound Name1-[(S)-[(S)-chloro(dimethoxyphosphoryl)methyl]sulfinyl]-4-methylbenzene
PubChem CID10968485
Molecular FormulaC10H14ClO4PS
Molecular Weight296.71 g/mol
Exact Mass296.00
IUPAC Name1-[(S)-[(S)-chloro(dimethoxyphosphoryl)methyl]sulfinyl]-4-methylbenzene
SMILESCOP(=O)(OC)[C@H](Cl)[S@@](=O)c1ccc(C)cc1
InChIInChI=1S/C10H14ClO4PS/c1-8-4-6-9(7-5-8)17(13)10(11)16(12,14-2)15-3/h4-7,10H,1-3H3/t10-,17-/m0/s1
InChIKeyKELMKOQUEGJFPN-BTDLBPIBSA-N
XLogP3.11
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.71
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

1-[(1S)-1-chloroethyl]sulfinyl-4-methylbenzene
CID 102275551
(S)-N-[(1R,2S)-1-dimethoxyphosphoryl-2-hydroxypropyl]-4-methylbenzenesulfinamide
CID 11067199
1-(1-chloro-2-phenylethyl)sulfinyl-4-methylbenzene
CID 10923906
1-(difluoromethylsulfinyl)-4-methylbenzene
CID 586872
1-(dimethoxyphosphorylmethylsulfinyl)-4-methylbenzene
CID 13012381
(R)-4-methylbenzenesulfinyl chloride
CID 98048897
(1R,2S)-2-chloro-2-[(R)-(4-methylphenyl)sulfinyl]-1-phenylethanol
CID 10613755
1-[(S)-1-chloropent-4-enylsulfinyl]-4-methylbenzene
CID 134890517
(1R,2R)-1-dimethoxyphosphoryl-2-(4-methylphenyl)propan-1-ol
CID 72715863
[(2R,3S)-1,1-dimethoxy-3-(4-methylphenyl)sulfinylbutan-2-yl] methanesulfonate
CID 23259853
(4R)-2-methyl-4-[(R)-(4-methylphenyl)sulfinyl]pentan-3-one
CID 10060133
ethane;1-methyl-4-(4-methylphenyl)sulfinylbenzene
CID 91610736

Frequently Asked Questions

What is the IUPAC name of 1-[(S)-[(S)-chloro(dimethoxyphosphoryl)methyl]sulfinyl]-4-methylbenzene?
The IUPAC name of 1-[(S)-[(S)-chloro(dimethoxyphosphoryl)methyl]sulfinyl]-4-methylbenzene (CID 10968485) is 1-[(S)-[(S)-chloro(dimethoxyphosphoryl)methyl]sulfinyl]-4-methylbenzene.
What is the SMILES notation for 1-[(S)-[(S)-chloro(dimethoxyphosphoryl)methyl]sulfinyl]-4-methylbenzene?
The canonical SMILES for 1-[(S)-[(S)-chloro(dimethoxyphosphoryl)methyl]sulfinyl]-4-methylbenzene is COP(=O)(OC)[C@H](Cl)[S@@](=O)c1ccc(C)cc1.
What is the InChIKey of 1-[(S)-[(S)-chloro(dimethoxyphosphoryl)methyl]sulfinyl]-4-methylbenzene?
The InChIKey is KELMKOQUEGJFPN-BTDLBPIBSA-N. The full InChI is InChI=1S/C10H14ClO4PS/c1-8-4-6-9(7-5-8)17(13)10(11)16(12,14-2)15-3/h4-7,10H,1-3H3/t10-,17-/m0/s1.
What are the key properties of 1-[(S)-[(S)-chloro(dimethoxyphosphoryl)methyl]sulfinyl]-4-methylbenzene?
1-[(S)-[(S)-chloro(dimethoxyphosphoryl)methyl]sulfinyl]-4-methylbenzene has a molecular weight of 296.71 g/mol, XLogP of 3.11, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(S)-[(S)-chloro(dimethoxyphosphoryl)methyl]sulfinyl]-4-methylbenzene is sourced from PubChem (CID 10968485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).