Lithium N-[(3,3-difluorocyclohexyl)methyl]sulfamate

Name: Lithium N-[(3,3-difluorocyclohexyl)methyl]sulfamate — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₇H₁₂F₂LiNO₃S — CID 156663491

Data last refreshed: 2026-04-15 (MolForge compound catalog, from PubChem)

IUPAClithium N-[(3,3-difluorocyclohexyl)methyl]sulfamate

SMILESO=S(=O)([O-])NCC1CCCC(F)(F)C1.[Li+]

InChIInChI=1S/C7H13F2NO3S.Li/c8-7(9)3-1-2-6(4-7)5-10-14(11,12)13;/h6,10H,1-5H2,(H,11,12,13);/q;+1/p-1

InChIKeyYGNXUJYCKZDNHK-UHFFFAOYSA-M

MW235.18 g/mol

LogP-2.13

Rot. Bonds3

About Lithium N-[(3,3-difluorocyclohexyl)methyl]sulfamate

Lithium N-[(3,3-difluorocyclohexyl)methyl]sulfamate (PubChem CID 156663491) has the molecular formula C₇H₁₂F₂LiNO₃S and a molecular weight of 235.18 g/mol. Its IUPAC name is lithium N-[(3,3-difluorocyclohexyl)methyl]sulfamate.

Molecular Properties

Compound Name	Lithium N-[(3,3-difluorocyclohexyl)methyl]sulfamate
PubChem CID	156663491
Molecular Formula	C₇H₁₂F₂LiNO₃S
Molecular Weight	235.18 g/mol
Exact Mass	235.07
IUPAC Name	lithium N-[(3,3-difluorocyclohexyl)methyl]sulfamate
SMILES	O=S(=O)([O-])NCC1CCCC(F)(F)C1.[Li+]
InChI	InChI=1S/C7H13F2NO3S.Li/c8-7(9)3-1-2-6(4-7)5-10-14(11,12)13;/h6,10H,1-5H2,(H,11,12,13);/q;+1/p-1
InChIKey	YGNXUJYCKZDNHK-UHFFFAOYSA-M
XLogP	-2.13
TPSA	69.23 Å²
H-Bond Donors	1
H-Bond Acceptors	3
Rotatable Bonds	3
Heavy Atoms	15
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	235.18
LogP ≤ 5	-2.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Lithium N-[(3,3-difluorocyclohexyl)methyl]sulfamate?

The IUPAC name of Lithium N-[(3,3-difluorocyclohexyl)methyl]sulfamate (CID 156663491) is lithium N-[(3,3-difluorocyclohexyl)methyl]sulfamate.

What is the SMILES notation for Lithium N-[(3,3-difluorocyclohexyl)methyl]sulfamate?

The canonical SMILES for Lithium N-[(3,3-difluorocyclohexyl)methyl]sulfamate is O=S(=O)([O-])NCC1CCCC(F)(F)C1.[Li+].

What is the InChIKey of Lithium N-[(3,3-difluorocyclohexyl)methyl]sulfamate?

The InChIKey is YGNXUJYCKZDNHK-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H13F2NO3S.Li/c8-7(9)3-1-2-6(4-7)5-10-14(11,12)13;/h6,10H,1-5H2,(H,11,12,13);/q;+1/p-1.

What are the key properties of Lithium N-[(3,3-difluorocyclohexyl)methyl]sulfamate?

Lithium N-[(3,3-difluorocyclohexyl)methyl]sulfamate has a molecular weight of 235.18 g/mol, XLogP of -2.13, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for Lithium N-[(3,3-difluorocyclohexyl)methyl]sulfamate is sourced from PubChem (CID 156663491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

PubChem CID 156663491 — identifiers, structure, computed properties (public domain)

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